# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_482
_database_code_depnum_ccdc_archive 'CCDC 1040728'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 N2 O4 S4'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C32 H30 N2 O4 S4'
_chemical_formula_iupac          ?
_chemical_formula_weight         634.86
_chemical_compound_source        syn

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.2966(2)
_cell_length_b                   12.1022(3)
_cell_length_c                   12.7036(3)
_cell_angle_alpha                85.244(1)
_cell_angle_beta                 70.619(1)
_cell_angle_gamma                77.661(1)
_cell_volume                     1600.36(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_special_details            
;
;

_exptl_crystal_description       ' ?'
_exptl_crystal_colour            ' ?'

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.335
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   ' multi-scan'

_exptl_absorpt_process_details   'APEX 2 (Bruker)'
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.955

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            23373
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.723
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5632
# number of observed reflections (> n sig(I))
_reflns_number_gt                4855
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      ' calc'
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+0.6938P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ' direct'
_atom_sites_solution_secondary   ' difmap'
_atom_sites_solution_hydrogens   ' geom'


_refine_ls_hydrogen_treatment    ' constr'

_refine_ls_extinction_method     ' none'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?

_refine_ls_number_reflns         5632
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.035
_refine_ls_wR_factor_ref         0.0998
_refine_ls_wR_factor_gt          0.092
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.044

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S Uani 0.67150(6) 0.07572(5) 0.06933(6) 1.000 0.0637(2) . . . .
S2 S Uani 1.05045(5) 0.15884(4) 0.09856(4) 1.000 0.0526(2) . . . .
S3 S Uani 1.06202(4) 0.51137(4) 0.24012(4) 1.000 0.0392(1) . . . .
S4 S Uani 0.73368(5) 0.27465(4) 0.38619(4) 1.000 0.0467(2) . . . .
O1 O Uani 1.10707(13) 0.44696(11) 0.32384(11) 1.000 0.0495(4) . . . .
O2 O Uani 1.15294(13) 0.55065(12) 0.14438(12) 1.000 0.0541(5) . . . .
O3 O Uani 0.82047(14) 0.31804(14) 0.42321(11) 1.000 0.0583(5) . . . .
O4 O Uani 0.67013(15) 0.18901(13) 0.44985(12) 1.000 0.0634(5) . . . .
N1 N Uani 0.97848(14) 0.44262(12) 0.19029(12) 1.000 0.0398(5) . . . .
N2 N Uani 0.81774(14) 0.21550(12) 0.26168(12) 1.000 0.0416(5) . . . .
C1 C Uani 0.74531(19) 0.16909(16) 0.11432(18) 1.000 0.0489(7) . . . .
C2 C Uani 0.8109(2) 0.24961(18) 0.03166(17) 1.000 0.0533(7) . . . .
C3 C Uani 0.85593(19) 0.33152(16) 0.08801(15) 1.000 0.0438(6) . . . .
C4 C Uani 0.91320(17) 0.26992(14) 0.17572(14) 1.000 0.0385(5) . . . .
C6 C Uani 0.74701(19) 0.15768(15) 0.21859(17) 1.000 0.0470(6) . . . .
C7 C Uani 0.5527(2) 0.17208(18) 0.02658(18) 1.000 0.0534(7) . . . .
C8 C Uani 0.4957(3) 0.2761(2) 0.0748(2) 1.000 0.0768(10) . . . .
C9 C Uani 0.4025(3) 0.3469(3) 0.0409(3) 1.000 0.0941(11) . . . .
C10 C Uani 0.3620(3) 0.3133(3) -0.0386(3) 1.000 0.1014(15) . . . .
C11 C Uani 0.4169(4) 0.2102(3) -0.0859(3) 1.000 0.0983(16) . . . .
C12 C Uani 0.5139(3) 0.1392(2) -0.0553(2) 1.000 0.0723(9) . . . .
C13 C Uani 1.0430(3) -0.0009(2) 0.2631(3) 1.000 0.1030(11) . . . .
C14 C Uani 1.0872(6) -0.0605(4) 0.3443(4) 1.000 0.170(2) . . . .
C15 C Uani 1.1909(8) -0.0377(5) 0.3640(4) 1.000 0.182(3) . . . .
C16 C Uani 1.2537(5) 0.0450(4) 0.3030(4) 1.000 0.149(2) . . . .
C17 C Uani 1.2088(3) 0.1070(3) 0.2232(3) 1.000 0.0911(11) . . . .
C18 C Uani 1.1022(2) 0.08368(18) 0.20516(19) 1.000 0.0582(7) . . . .
C19 C Uani 0.97608(16) 0.34095(15) 0.22356(14) 1.000 0.0381(5) . . . .
C20 C Uani 0.94124(17) 0.62642(15) 0.30181(15) 1.000 0.0401(6) . . . .
C21 C Uani 0.8951(2) 0.63771(17) 0.41603(17) 1.000 0.0545(7) . . . .
C22 C Uani 0.7972(2) 0.72781(19) 0.46164(19) 1.000 0.0648(8) . . . .
C23 C Uani 0.7450(2) 0.80540(17) 0.3957(2) 1.000 0.0581(7) . . . .
C24 C Uani 0.7941(2) 0.79315(18) 0.2814(2) 1.000 0.0588(8) . . . .
C25 C Uani 0.8915(2) 0.70430(17) 0.23349(17) 1.000 0.0528(7) . . . .
C26 C Uani 0.6345(3) 0.9009(2) 0.4467(3) 1.000 0.0882(10) . . . .
C27 C Uani 0.61722(17) 0.38724(16) 0.36416(14) 1.000 0.0431(6) . . . .
C28 C Uani 0.6362(2) 0.49675(18) 0.35558(17) 1.000 0.0511(7) . . . .
C29 C Uani 0.5451(2) 0.58315(18) 0.33415(19) 1.000 0.0568(7) . . . .
C30 C Uani 0.43533(19) 0.56275(17) 0.32026(16) 1.000 0.0497(6) . . . .
C31 C Uani 0.4177(2) 0.45210(19) 0.33123(18) 1.000 0.0548(7) . . . .
C32 C Uani 0.50655(19) 0.36486(18) 0.35308(18) 1.000 0.0530(7) . . . .
C33 C Uani 0.3373(2) 0.6563(2) 0.2945(2) 1.000 0.0707(9) . . . .
H2A H Uiso 0.75243 0.29204 -0.00529 1.000 0.0639 . . . .
H2B H Uiso 0.88393 0.20752 -0.02463 1.000 0.0639 . . . .
H3A H Uiso 0.78415 0.39104 0.12345 1.000 0.0526 . . . .
H3B H Uiso 0.91984 0.36624 0.03220 1.000 0.0526 . . . .
H6 H Uiso 0.69916 0.10905 0.26626 1.000 0.0564 . . . .
H8 H Uiso 0.52075 0.29869 0.13105 1.000 0.0921 . . . .
H9 H Uiso 0.36691 0.41796 0.07241 1.000 0.1129 . . . .
H10 H Uiso 0.29737 0.36039 -0.06035 1.000 0.1217 . . . .
H11 H Uiso 0.38870 0.18700 -0.13988 1.000 0.1182 . . . .
H12 H Uiso 0.55234 0.06985 -0.08997 1.000 0.0868 . . . .
H13 H Uiso 0.97381 -0.01776 0.24787 1.000 0.1237 . . . .
H14 H Uiso 1.04609 -0.11649 0.38576 1.000 0.2043 . . . .
H15 H Uiso 1.21980 -0.07812 0.41918 1.000 0.2183 . . . .
H16 H Uiso 1.32581 0.05857 0.31569 1.000 0.1785 . . . .
H17 H Uiso 1.24925 0.16352 0.18213 1.000 0.1094 . . . .
H19 H Uiso 1.01329 0.31062 0.27753 1.000 0.0458 . . . .
H21 H Uiso 0.92921 0.58568 0.46167 1.000 0.0654 . . . .
H22 H Uiso 0.76587 0.73611 0.53870 1.000 0.0777 . . . .
H24 H Uiso 0.76072 0.84589 0.23581 1.000 0.0706 . . . .
H25 H Uiso 0.92349 0.69668 0.15636 1.000 0.0633 . . . .
H26A H Uiso 0.66697 0.96640 0.45265 1.000 0.1325 . . . .
H26B H Uiso 0.58539 0.87833 0.51957 1.000 0.1325 . . . .
H26C H Uiso 0.58094 0.91858 0.40019 1.000 0.1325 . . . .
H28 H Uiso 0.70959 0.51234 0.36412 1.000 0.0613 . . . .
H29 H Uiso 0.55784 0.65709 0.32892 1.000 0.0681 . . . .
H31 H Uiso 0.34380 0.43653 0.32361 1.000 0.0657 . . . .
H32 H Uiso 0.49267 0.29117 0.36041 1.000 0.0635 . . . .
H33A H Uiso 0.35457 0.72804 0.30550 1.000 0.1061 . . . .
H33B H Uiso 0.25350 0.64965 0.34322 1.000 0.1061 . . . .
H33C H Uiso 0.34133 0.65096 0.21839 1.000 0.1061 . . . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.768(2) . . yes
S1 C7 1.779(2) . . yes
S2 C4 1.8684(18) . . yes
S2 C18 1.760(2) . . yes
S3 O1 1.4318(15) . . yes
S3 O2 1.4296(16) . . yes
S3 N1 1.6742(17) . . yes
S3 C20 1.7532(19) . . yes
S4 O3 1.4231(17) . . yes
S4 O4 1.4273(17) . . yes
S4 N2 1.6782(15) . . yes
S4 C27 1.755(2) . . yes
N1 C19 1.270(2) . . yes
N2 C4 1.481(2) . . yes
N2 C6 1.421(3) . . yes
C1 C2 1.491(3) . . no
C1 C6 1.326(3) . . no
C2 C3 1.526(3) . . no
C3 C4 1.533(3) . . no
C4 C19 1.499(3) . . no
C7 C8 1.376(3) . . no
C7 C12 1.371(4) . . no
C8 C9 1.372(5) . . no
C9 C10 1.360(5) . . no
C10 C11 1.360(5) . . no
C11 C12 1.384(5) . . no
C13 C14 1.378(6) . . no
C13 C18 1.370(4) . . no
C14 C15 1.362(11) . . no
C15 C16 1.384(8) . . no
C16 C17 1.379(6) . . no
C17 C18 1.386(4) . . no
C20 C21 1.377(3) . . no
C20 C25 1.385(3) . . no
C21 C22 1.383(3) . . no
C22 C23 1.376(3) . . no
C23 C24 1.380(3) . . no
C23 C26 1.512(4) . . no
C24 C25 1.377(3) . . no
C27 C28 1.377(3) . . no
C27 C32 1.387(3) . . no
C28 C29 1.380(3) . . no
C29 C30 1.383(3) . . no
C30 C31 1.385(3) . . no
C30 C33 1.503(3) . . no
C31 C32 1.372(3) . . no
C2 H2A 0.9700 . . no
C2 H2B 0.9700 . . no
C3 H3A 0.9700 . . no
C3 H3B 0.9700 . . no
C6 H6 0.9300 . . no
C8 H8 0.9300 . . no
C9 H9 0.9300 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C16 H16 0.9300 . . no
C17 H17 0.9300 . . no
C19 H19 0.9300 . . no
C21 H21 0.9300 . . no
C22 H22 0.9300 . . no
C24 H24 0.9300 . . no
C25 H25 0.9300 . . no
C26 H26A 0.9600 . . no
C26 H26B 0.9600 . . no
C26 H26C 0.9600 . . no
C28 H28 0.9300 . . no
C29 H29 0.9300 . . no
C31 H31 0.9300 . . no
C32 H32 0.9300 . . no
C33 H33A 0.9600 . . no
C33 H33B 0.9600 . . no
C33 H33C 0.9600 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 101.52(10) . . . yes
C4 S2 C18 103.40(9) . . . yes
O1 S3 O2 118.71(9) . . . yes
O1 S3 N1 112.33(8) . . . yes
O1 S3 C20 109.66(9) . . . yes
O2 S3 N1 105.74(8) . . . yes
O2 S3 C20 109.03(9) . . . yes
N1 S3 C20 99.63(9) . . . yes
O3 S4 O4 120.13(9) . . . yes
O3 S4 N2 106.93(9) . . . yes
O3 S4 C27 109.25(10) . . . yes
O4 S4 N2 104.50(8) . . . yes
O4 S4 C27 108.21(10) . . . yes
N2 S4 C27 107.06(8) . . . yes
S3 N1 C19 116.34(14) . . . yes
S4 N2 C4 122.01(12) . . . yes
S4 N2 C6 113.72(13) . . . yes
C4 N2 C6 114.46(14) . . . yes
S1 C1 C2 118.78(16) . . . yes
S1 C1 C6 117.56(16) . . . yes
C2 C1 C6 123.5(2) . . . no
C1 C2 C3 111.24(17) . . . no
C2 C3 C4 110.85(16) . . . no
S2 C4 N2 109.45(11) . . . yes
S2 C4 C3 105.79(12) . . . yes
S2 C4 C19 102.90(13) . . . yes
N2 C4 C3 110.59(16) . . . yes
N2 C4 C19 113.42(14) . . . yes
C3 C4 C19 114.05(15) . . . no
N2 C6 C1 123.78(18) . . . yes
S1 C7 C8 122.7(2) . . . yes
S1 C7 C12 118.23(18) . . . yes
C8 C7 C12 119.0(2) . . . no
C7 C8 C9 120.9(3) . . . no
C8 C9 C10 120.2(3) . . . no
C9 C10 C11 119.4(4) . . . no
C10 C11 C12 121.3(4) . . . no
C7 C12 C11 119.3(2) . . . no
C14 C13 C18 119.1(4) . . . no
C13 C14 C15 120.2(5) . . . no
C14 C15 C16 120.8(6) . . . no
C15 C16 C17 119.6(6) . . . no
C16 C17 C18 118.9(4) . . . no
S2 C18 C13 120.1(2) . . . yes
S2 C18 C17 118.4(2) . . . yes
C13 C18 C17 121.4(3) . . . no
N1 C19 C4 119.91(16) . . . yes
S3 C20 C21 120.56(15) . . . yes
S3 C20 C25 118.66(14) . . . yes
C21 C20 C25 120.77(18) . . . no
C20 C21 C22 118.81(19) . . . no
C21 C22 C23 121.5(2) . . . no
C22 C23 C24 118.6(2) . . . no
C22 C23 C26 121.1(2) . . . no
C24 C23 C26 120.4(2) . . . no
C23 C24 C25 121.3(2) . . . no
C20 C25 C24 119.06(19) . . . no
S4 C27 C28 120.56(17) . . . yes
S4 C27 C32 119.40(15) . . . yes
C28 C27 C32 120.03(19) . . . no
C27 C28 C29 119.3(2) . . . no
C28 C29 C30 121.8(2) . . . no
C29 C30 C31 117.7(2) . . . no
C29 C30 C33 121.94(19) . . . no
C31 C30 C33 120.4(2) . . . no
C30 C31 C32 121.6(2) . . . no
C27 C32 C31 119.6(2) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C3 C2 H2A 109.00 . . . no
C3 C2 H2B 109.00 . . . no
H2A C2 H2B 108.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C4 C3 H3A 109.00 . . . no
C4 C3 H3B 109.00 . . . no
H3A C3 H3B 108.00 . . . no
N2 C6 H6 118.00 . . . no
C1 C6 H6 118.00 . . . no
C7 C8 H8 120.00 . . . no
C9 C8 H8 120.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C7 C12 H12 120.00 . . . no
C11 C12 H12 120.00 . . . no
C14 C13 H13 120.00 . . . no
C18 C13 H13 120.00 . . . no
C13 C14 H14 120.00 . . . no
C15 C14 H14 120.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 121.00 . . . no
C18 C17 H17 121.00 . . . no
N1 C19 H19 120.00 . . . no
C4 C19 H19 120.00 . . . no
C20 C21 H21 121.00 . . . no
C22 C21 H21 121.00 . . . no
C21 C22 H22 119.00 . . . no
C23 C22 H22 119.00 . . . no
C23 C24 H24 119.00 . . . no
C25 C24 H24 119.00 . . . no
C20 C25 H25 120.00 . . . no
C24 C25 H25 120.00 . . . no
C23 C26 H26A 109.00 . . . no
C23 C26 H26B 109.00 . . . no
C23 C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C30 C31 H31 119.00 . . . no
C32 C31 H31 119.00 . . . no
C27 C32 H32 120.00 . . . no
C31 C32 H32 120.00 . . . no
C30 C33 H33A 109.00 . . . no
C30 C33 H33B 109.00 . . . no
C30 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 C7 C12 151.9(2) . . . . no
C7 S1 C1 C6 122.54(18) . . . . no
C1 S1 C7 C8 -30.3(2) . . . . no
C7 S1 C1 C2 -62.24(19) . . . . no
C18 S2 C4 N2 -55.70(15) . . . . no
C18 S2 C4 C3 -174.87(14) . . . . no
C4 S2 C18 C17 -100.5(2) . . . . no
C4 S2 C18 C13 83.9(2) . . . . no
C18 S2 C4 C19 65.18(13) . . . . no
O1 S3 C20 C21 -6.1(2) . . . . no
O2 S3 N1 C19 124.41(14) . . . . no
O1 S3 C20 C25 175.21(17) . . . . no
O2 S3 C20 C25 43.7(2) . . . . no
N1 S3 C20 C25 -66.76(18) . . . . no
O1 S3 N1 C19 -6.53(17) . . . . no
C20 S3 N1 C19 -122.54(15) . . . . no
N1 S3 C20 C21 111.94(18) . . . . no
O2 S3 C20 C21 -137.60(18) . . . . no
O4 S4 N2 C6 45.48(15) . . . . no
C27 S4 N2 C6 -69.16(14) . . . . no
C27 S4 N2 C4 74.72(16) . . . . no
O3 S4 C27 C32 -165.15(15) . . . . no
O4 S4 N2 C4 -170.64(15) . . . . no
O4 S4 C27 C32 -32.72(18) . . . . no
N2 S4 C27 C32 79.40(17) . . . . no
O3 S4 N2 C6 173.85(13) . . . . no
O3 S4 C27 C28 16.19(18) . . . . no
O4 S4 C27 C28 148.61(15) . . . . no
O3 S4 N2 C4 -42.27(17) . . . . no
N2 S4 C27 C28 -99.26(16) . . . . no
S3 N1 C19 C4 -174.74(13) . . . . no
C4 N2 C6 C1 -13.3(3) . . . . no
C6 N2 C4 C19 173.58(15) . . . . no
S4 N2 C6 C1 133.42(19) . . . . no
S4 N2 C4 S2 144.20(10) . . . . no
S4 N2 C4 C19 29.9(2) . . . . no
S4 N2 C4 C3 -99.64(16) . . . . no
C6 N2 C4 S2 -72.16(17) . . . . no
C6 N2 C4 C3 44.00(19) . . . . no
C6 C1 C2 C3 -11.3(3) . . . . no
S1 C1 C2 C3 173.83(15) . . . . no
C2 C1 C6 N2 -4.0(3) . . . . no
S1 C1 C6 N2 170.96(15) . . . . no
C1 C2 C3 C4 41.5(2) . . . . no
C2 C3 C4 S2 59.61(18) . . . . no
C2 C3 C4 N2 -58.8(2) . . . . no
C2 C3 C4 C19 171.96(16) . . . . no
S2 C4 C19 N1 113.91(16) . . . . no
C3 C4 C19 N1 -0.2(2) . . . . no
N2 C4 C19 N1 -127.96(18) . . . . no
C8 C7 C12 C11 -1.3(4) . . . . no
S1 C7 C8 C9 -178.6(2) . . . . no
S1 C7 C12 C11 176.6(2) . . . . no
C12 C7 C8 C9 -0.8(4) . . . . no
C7 C8 C9 C10 2.3(5) . . . . no
C8 C9 C10 C11 -1.6(5) . . . . no
C9 C10 C11 C12 -0.5(6) . . . . no
C10 C11 C12 C7 2.0(5) . . . . no
C18 C13 C14 C15 -2.0(6) . . . . no
C14 C13 C18 C17 2.9(5) . . . . no
C14 C13 C18 S2 178.4(3) . . . . no
C13 C14 C15 C16 -0.2(8) . . . . no
C14 C15 C16 C17 1.6(8) . . . . no
C15 C16 C17 C18 -0.8(6) . . . . no
C16 C17 C18 C13 -1.5(5) . . . . no
C16 C17 C18 S2 -177.1(3) . . . . no
S3 C20 C25 C24 178.17(17) . . . . no
C25 C20 C21 C22 0.6(3) . . . . no
S3 C20 C21 C22 -178.11(17) . . . . no
C21 C20 C25 C24 -0.5(3) . . . . no
C20 C21 C22 C23 0.3(4) . . . . no
C21 C22 C23 C24 -1.2(4) . . . . no
C21 C22 C23 C26 177.6(2) . . . . no
C26 C23 C24 C25 -177.5(2) . . . . no
C22 C23 C24 C25 1.3(4) . . . . no
C23 C24 C25 C20 -0.4(4) . . . . no
S4 C27 C28 C29 177.63(16) . . . . no
C32 C27 C28 C29 -1.0(3) . . . . no
S4 C27 C32 C31 -177.30(16) . . . . no
C28 C27 C32 C31 1.4(3) . . . . no
C27 C28 C29 C30 -0.4(3) . . . . no
C28 C29 C30 C31 1.5(3) . . . . no
C28 C29 C30 C33 -178.7(2) . . . . no
C29 C30 C31 C32 -1.2(3) . . . . no
C33 C30 C31 C32 179.0(2) . . . . no
C30 C31 C32 C27 -0.3(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C6 H6 O4 0.9300 2.4900 2.807(2) 100.00 . yes
C9 H9 O2 0.9300 2.5200 3.296(4) 141.00 1_455 yes
C15 H15 O4 0.9300 2.5300 3.454(7) 172.00 2_756 yes
C19 H19 O1 0.9300 2.3500 2.791(2) 109.00 . yes
C21 H21 O1 0.9300 2.5800 2.943(3) 104.00 . yes
C28 H28 O3 0.9300 2.6000 2.950(3) 103.00 . yes


#===END
